Atomic charges of metal and oxygen atoms in the MOF-74 frameworks derived from the DFT electron density by Bader charge analysis.

	BDC-based Mg-MOF-74 framework	DHF-based Mg-MOF-74 framework	BDC-based Zn-MOF-74 framework
Metal	+2|e|	+2|e|	+1.36|e|
O1	−1.93 ± 0.02|e|	−1.93 ± 0.02|e|	−1.19 ± 0.02|e|
O2	−1.88 ± 0.01|e|	−1.88 ± 0.01|e|	−1.16 ± 0.01|e|